data_1EL # _chem_comp.id 1EL _chem_comp.name "9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]carbazol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-21 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 278.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3OWJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 1EL C1 C1 C 0 1 Y N N 23.225 7.597 11.367 4.140 0.863 -0.016 C1 1EL 1 1EL O1 O1 O 0 1 N N N 23.396 8.482 10.342 5.025 1.895 -0.016 O1 1EL 2 1EL C2 C2 C 0 1 Y N N 23.189 6.225 11.099 4.602 -0.448 -0.013 C2 1EL 3 1EL C3 C3 C 0 1 Y N N 23.013 5.298 12.127 3.715 -1.503 -0.007 C3 1EL 4 1EL C4 C4 C 0 1 Y N N 22.873 5.760 13.434 2.345 -1.263 -0.004 C4 1EL 5 1EL C5 C5 C 0 1 Y N N 22.911 7.120 13.682 1.878 0.059 -0.007 C5 1EL 6 1EL C6 C6 C 0 1 Y N N 23.084 8.065 12.674 2.780 1.119 -0.013 C6 1EL 7 1EL N7 N7 N 0 1 Y N N 22.690 5.154 14.651 1.250 -2.113 0.001 N7 1EL 8 1EL C8 C8 C 0 1 Y N N 22.604 6.056 15.685 0.078 -1.386 0.001 C8 1EL 9 1EL C9 C9 C 0 1 Y N N 22.739 7.313 15.126 0.405 -0.019 -0.003 C9 1EL 10 1EL C10 C10 C 0 1 Y N N 22.421 5.936 17.059 -1.264 -1.774 0.004 C10 1EL 11 1EL C11 C11 C 0 1 N N N 22.275 4.560 17.668 -1.625 -3.237 0.010 C11 1EL 12 1EL C12 C12 C 0 1 Y N N 22.380 7.093 17.850 -2.242 -0.833 0.004 C12 1EL 13 1EL C13 C13 C 0 1 Y N N 22.521 8.374 17.273 -1.930 0.537 -0.001 C13 1EL 14 1EL C14 C14 C 0 1 Y N N 22.704 8.492 15.879 -0.599 0.942 -0.003 C14 1EL 15 1EL C15 C15 C 0 1 N N N 22.864 9.834 15.194 -0.249 2.408 -0.007 C15 1EL 16 1EL C16 C16 C 0 1 N N N 22.202 6.982 19.232 -3.706 -1.210 0.007 C16 1EL 17 1EL C17 C17 C 0 1 N N N 22.161 8.128 20.023 -4.711 -0.080 0.005 C17 1EL 18 1EL N18 N18 N 0 1 N N N 22.293 9.341 19.458 -4.314 1.148 0.000 N18 1EL 19 1EL C19 C19 C 0 1 N N N 22.470 9.492 18.131 -3.027 1.521 -0.002 C19 1EL 20 1EL O19 O19 O 0 1 N N N 22.593 10.762 17.649 -2.757 2.706 -0.005 O19 1EL 21 1EL HO1 HO1 H 0 1 N N N 23.398 9.368 10.685 5.283 2.192 0.868 HO1 1EL 22 1EL H2 H2 H 0 1 N N N 23.299 5.878 10.082 5.665 -0.641 -0.015 H2 1EL 23 1EL H3 H3 H 0 1 N N N 22.986 4.240 11.913 4.085 -2.518 -0.006 H3 1EL 24 1EL H6 H6 H 0 1 N N N 23.108 9.122 12.896 2.421 2.138 -0.011 H6 1EL 25 1EL H11 H11 H 0 1 N N N 23.267 4.175 17.947 -1.711 -3.586 1.038 H11 1EL 26 1EL H11A H11A H 0 0 N N N 21.640 4.621 18.564 -2.577 -3.378 -0.502 H11A 1EL 27 1EL H11B H11B H 0 0 N N N 21.811 3.883 16.936 -0.849 -3.805 -0.504 H11B 1EL 28 1EL H15 H15 H 0 1 N N N 21.876 10.214 14.896 -0.283 2.787 -1.029 H15 1EL 29 1EL H15A H15A H 0 0 N N N 23.337 10.545 15.887 -0.965 2.955 0.607 H15A 1EL 30 1EL H15B H15B H 0 0 N N N 23.496 9.717 14.301 0.754 2.544 0.397 H15B 1EL 31 1EL H16 H16 H 0 1 N N N 21.235 6.477 19.376 -3.895 -1.828 -0.872 H16 1EL 32 1EL H16A H16A H 0 0 N N N 23.049 6.386 19.602 -3.892 -1.823 0.888 H16A 1EL 33 1EL H17 H17 H 0 1 N N N 22.023 8.042 21.091 -5.768 -0.302 0.007 H17 1EL 34 1EL HN7 HN7 H 0 1 N N N 22.626 4.164 14.773 1.300 -3.082 0.003 HN7 1EL 35 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 1EL O1 C1 SING N N 1 1EL C2 C1 DOUB Y N 2 1EL C1 C6 SING Y N 3 1EL O1 HO1 SING N N 4 1EL C2 C3 SING Y N 5 1EL C2 H2 SING N N 6 1EL C3 C4 DOUB Y N 7 1EL C3 H3 SING N N 8 1EL C4 C5 SING Y N 9 1EL C4 N7 SING Y N 10 1EL C6 C5 DOUB Y N 11 1EL C5 C9 SING Y N 12 1EL C6 H6 SING N N 13 1EL N7 C8 SING Y N 14 1EL C9 C8 DOUB Y N 15 1EL C8 C10 SING Y N 16 1EL C9 C14 SING Y N 17 1EL C10 C11 SING N N 18 1EL C10 C12 DOUB Y N 19 1EL C11 H11 SING N N 20 1EL C11 H11A SING N N 21 1EL C11 H11B SING N N 22 1EL C13 C12 SING Y N 23 1EL C12 C16 SING N N 24 1EL C14 C13 DOUB Y N 25 1EL C13 C19 SING N N 26 1EL C15 C14 SING N N 27 1EL C15 H15 SING N N 28 1EL C15 H15A SING N N 29 1EL C15 H15B SING N N 30 1EL C16 C17 SING N N 31 1EL C16 H16 SING N N 32 1EL C16 H16A SING N N 33 1EL N18 C17 DOUB N N 34 1EL C17 H17 SING N N 35 1EL C19 N18 SING N N 36 1EL O19 C19 DOUB N N 37 1EL N7 HN7 SING N N 38 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 1EL SMILES ACDLabs 12.01 "O=C1N=CCc2c1c(c4c(c2C)nc3ccc(O)cc34)C" 1EL SMILES_CANONICAL CACTVS 3.370 "Cc1c2CC=NC(=O)c2c(C)c3c1[nH]c4ccc(O)cc34" 1EL SMILES CACTVS 3.370 "Cc1c2CC=NC(=O)c2c(C)c3c1[nH]c4ccc(O)cc34" 1EL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c2c(c(c3c1[nH]c4c3cc(cc4)O)C)C(=O)N=CC2" 1EL SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c2c(c(c3c1[nH]c4c3cc(cc4)O)C)C(=O)N=CC2" 1EL InChI InChI 1.03 "InChI=1S/C17H14N2O2/c1-8-11-5-6-18-17(21)15(11)9(2)14-12-7-10(20)3-4-13(12)19-16(8)14/h3-4,6-7,19-20H,5H2,1-2H3" 1EL InChIKey InChI 1.03 BYVREUYOPILHPU-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 1EL "SYSTEMATIC NAME" ACDLabs 12.01 "9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]carbazol-1-one" 1EL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "9-hydroxy-5,11-dimethyl-4,6-dihydropyrido[4,3-b]carbazol-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1EL "Create component" 2010-09-21 RCSB 1EL "Modify aromatic_flag" 2011-06-04 RCSB 1EL "Modify descriptor" 2011-06-04 RCSB #